(1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C24H23NO5 — CID 71032696

IUPAC(1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)C3[C@@H](C2=O)[C@@H]2C[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3O2)c(C)c1
InChIInChI=1S/C24H23NO5/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(24(30-17)21(19)23(20)27)14-4-6-15(7-5-14)25(28)29/h4-9,16-17,19,21,24,27H,10H2,1-3H3/t16-,17-,19-,21?,24+/m0/s1
InChIKeyHNOXCXKNZAGXCP-ABAKKLMFSA-N
MW405.45 g/mol
LogP4.56
Rot. Bonds3

About (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 71032696) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID71032696
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCc1cc(C)c(C2=C(O)C3[C@@H](C2=O)[C@@H]2C[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3O2)c(C)c1
InChIInChI=1S/C24H23NO5/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(24(30-17)21(19)23(20)27)14-4-6-15(7-5-14)25(28)29/h4-9,16-17,19,21,24,27H,10H2,1-3H3/t16-,17-,19-,21?,24+/m0/s1
InChIKeyHNOXCXKNZAGXCP-ABAKKLMFSA-N
XLogP4.56
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 71032696) is (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is Cc1cc(C)c(C2=C(O)C3[C@@H](C2=O)[C@@H]2C[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3O2)c(C)c1.
What is the InChIKey of (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is HNOXCXKNZAGXCP-ABAKKLMFSA-N. The full InChI is InChI=1S/C24H23NO5/c1-11-8-12(2)18(13(3)9-11)20-22(26)19-17-10-16(24(30-17)21(19)23(20)27)14-4-6-15(7-5-14)25(28)29/h4-9,16-17,19,21,24,27H,10H2,1-3H3/t16-,17-,19-,21?,24+/m0/s1.
What are the key properties of (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 405.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8S)-5-hydroxy-8-(4-nitrophenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 71032696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).